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Compound Detail

CHEMBL5592811

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COc1ccc2c(c1)N1C(=O)CCC1(C(=O)Nc1cncc(Cl)c1)N(CC(F)(F)F)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592811
Phase Preclinical
Structure Type MOL
InChI Key MORZKGDKLBYFHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

468.8
MW (Da)
3.22
ALogP
5
HBA
1
HBD
91.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClF3N4O4
MW 468.82
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.13

Activity Summary

EC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 41.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 180.0 nM 6.75 Antiplasmodial activity against asexual Plasmodium falciparum 3D7 incubated for ... 39134060

Literature References

PubMed DOI Target Context # Activities
39134060 10.1021/acs.jmedchem.4c01241 No relevant target 2
39134060 10.1021/acs.jmedchem.4c01241 ADMET 2
39134060 10.1021/acs.jmedchem.4c01241 Plasmodium falciparum 1
39134060 10.1021/acs.jmedchem.4c01241 HepG2 1

Data from ChEMBL 36 via Core Engine